Basic information
- CAS
5968-79-6- Standard SMILES
CCCCN(CCCC)CC1OC(=O)c2cc(O)c(O)c(O)c21.Cl- InChIKey
AFDNCGALNDJAQN-UHFFFAOYSA-N- Molecular formula
- C17H26ClNO5
- Average molar mass
- 359.8 g/mol
- Monoisotopic mass
- 359.1499506
Names & identifiers
- Preferred name
- Anthallan hydrochloride
- IUPAC
- 3-[(dibutylamino)methyl]-4,5,6-trihydroxy-3H-2-benzofuran-1-one;hydrochloride
Names & synonyms
ANTHALLAN HYDROCHLORIDEUNII-3RA573T8UE3RA573T8UEANTHALLAN HCL5968-79-63-((Dibutylamino)methyl)-4,5,6-trihydroxyphthalide hydrochloridePhthalide, 3-((dibutylamino)methyl)-4,5,6-trihydroxy-, hydrochloride1(3H)-Isobenzofuranone, 3-((dibutylamino)methyl)-4,5,6-trihydroxy-, hydrochloride3-DIBUTYLAMINOMETHYL-4,5,6-TRIHYDROXYPHTHALIDE HYDROCHLORIDERefChem:1996011(3H)-Isobenzofuranone, 3-((dibutylamino)methyl)-4,5,6-trihydroxy-, hydrochloride (9CI)DTXSID80975080
Show more names
Q272579333-[(Dibutylamino)methyl]-4,5,6-trihydroxy-2-benzofuran-1(3H)-one--hydrogen chloride (1/1)
Database identifiers
- CAS
5968-79-6- PubChem CID
- 22271
- DTXSID
DTXSID80975080- UNII
- 3RA573T8UE
Properties
Computed structural properties
- Topological polar surface area
- 90.2 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 383
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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